(2S,4R)-N-ethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 762831
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1onc(c1)C)Cc1cscc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cscc1)NC(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H24N4O3S/c1-3-19-18(24)16-7-14(10-22(16)9-13-4-5-26-11-13)20-17(23)8-15-6-12(2)21-25-15/h4-6,11,14,16H,3,7-10H2,1-2H3,(H,19,24)(H,20,23)/t14-,16+/m1/s1
• InChIKey: YAABYWPDAFRYSR-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-{[(3-methylisoxazol-5-yl)acetyl]amino}-1-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.548831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67305
• LogD (pH = 7.4): 0.32591945
• Log P: 0.3788867
• 摩尔折射率: 99.597 cm^3
• 极化性: 38.009304 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.79
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7